Miscellaneous changes, including a change to how species are named. by rwest · Pull Request #2921 · ReactionMechanismGenerator/RMG-Py

rwest · 2026-04-10T15:54:50Z

Motivation or Problem

Some small, miscellaneous changes, collected from other branches that they're not actually pertinent to.
One of them changes species naming. The others are minor tweaks.

Description of Changes

This pull request introduces several improvements and fixes across the codebase, focusing on better environment detection, minor type corrections, and improved species labeling logic.

Behavior change! Updated make_new_species in rmgpy/rmg/model.py to rename a species using the name from a thermo library label, if the user did not already provide a label, but did specify a thermo library that has a label. This was the original intended behavior, but it was accidentally changed a while ago so that it ignored thermo library names. (Because generate_thermo(spec) was first called with a default of not renaming, and then when it was later called with the intent to rename things, the thermo already existed so it was skipped). A down-side of this new approach is that the names in your model might change when you swap in and out thermo libraries. A benefit of this change is that you have some control over the names in your model, and the names in thermo libraries should be better (the ones currently auto-generated from SMILES strings or chemical formulae can be misleading). Do people have strong views?
Bug fix: Updated the logic in rmgpy/display.py to more robustly detect if the code is running in a Jupyter or IPython environment. Was using a decades-old deprecated API that recently caused me an error when running jupyter nbconvert --execute on something. Got merged in d9ab313 on a different PR.
Optimization: Corrected the Cython type declarations in rmgpy/reaction.py from Graph/Vertex to Molecule/Atom, so Cython knows that some of the subclasses methods are available.

Testing

How I tested? I made the changes because they fixed things.I have been using most of the changes on other branches for a while. I ran the tests. I relied on CI (which is about to run on this pull request).

github-actions · 2026-04-10T20:35:45Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:56
Reference: Memory used: 810.24 MB
Current: Memory used: 810.81 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentadiene) + ring(1,3-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34
k(T):	-56.49	-38.05	-27.01	-19.66	-10.50	-5.02	2.25	5.85

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(101.822,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:59
Reference: Memory used: 892.54 MB
Current: Memory used: 893.12 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1588 reactions. ✅
The original model has 2 reactions that the tested model does not have. ❌
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](37) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](36) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:01
Reference: Memory used: 896.08 MB
Current: Memory used: 894.27 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

nitrogen Passed Edge Comparison ✅

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:42
Reference: Memory used: 772.96 MB
Current: Memory used: 773.22 MB

oxidation Passed Core Comparison ✅

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1526 reactions. ✅

Details

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:42
Reference: Memory used: 892.20 MB
Current: Memory used: 891.65 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 949.07 MB
Current: Memory used: 944.77 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:03:03
Reference: Memory used: 2337.26 MB
Current: Memory used: 2376.01 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:30:23
Current: Execution time (DD:HH:MM:SS): 00:00:26:33
Reference: Memory used: 2633.13 MB
Current: Memory used: 3581.58 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 181 reactions.
Test model has 137 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: CCCC(C)O(47)
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CCCCOO(76)
The original model has 51 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
The tested model has 7 reactions that the original model does not have. ❌
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> H2O(42) + [CH2]CCCCOO(76) origin: H_Abstraction

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 99 species. ❌
Original model has 545 reactions.
Test model has 368 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 177 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: OO(23) + C=CC[CH]C(64) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(23) + [CH2]C=CCC(66) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(23) + [CH2]CCC=C(67) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(23) + C=[C]CCC(68) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: OO(23) + [CH]=CCCC(69) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction
rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(36) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=CCCC(17) <=> CCC[CH]COO(73) origin: R_Addition_MultipleBond
rxn: [H](8) + [OH](24) <=> O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CCC[C](C)OO(58) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: [OH](24) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 737.47 MB
Current: Memory used: 737.10 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:03:43
Reference: Memory used: 2473.45 MB
Current: Memory used: 2623.28 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 899.19 MB
Current: Memory used: 898.55 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot 🤖

Although Atom is a subclass of Vertex, it adds an element attribute. This leads to more efficient Cython code (and quietens a warning in vscode).

7318b37 introduced a `rename` flag to `generate_thermo` to prevent user-labelled initial species from being silently renamed by a library match. However, it called `generate_thermo(spec)` (rename=False) inside `make_new_species`, caching `spec.thermo` before the rename-enabled call in `apply_thermo_to_species` could run — so the `if not spc.thermo` guard in `generate_thermo` always short-circuited the rename for reaction products, leaving them with SMILES labels (e.g. "O=O") instead of their library names (e.g. "O2(S)"). Fix: pass `rename=not bool(spec.label)` so that reaction-generated species (no label yet) are renamed from the library entry, while user-labelled initial species are left unchanged. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>

Copilot

Pull request overview

Note

Copilot was unable to run its full agentic suite in this review.

This PR collects a few unrelated improvements, including a behavior change to prefer thermo library labels for unnamed species and a Cython typing adjustment to improve method availability/performance.

Changes:

Update make_new_species() to allow generate_thermo() to rename a species from a thermo library label when no label was provided.
Adjust Reaction.is_balanced() Cython type declarations from Graph/Vertex to Molecule/Atom.

Reviewed changes

Copilot reviewed 2 out of 2 changed files in this pull request and generated 3 comments.

File	Description
rmgpy/rmg/model.py	Enables thermo-driven renaming when the species lacks an explicit label.
rmgpy/reaction.py	Refines Cython type declarations for better subclass method visibility.

Copilot · 2026-04-15T13:48:10Z

+            # Rename from thermo library label only if no user-provided label exists yet.
+            self.generate_thermo(spec, rename=not bool(spec.label))


The comment states the rename decision should be based on whether the user provided a label, but the condition is based on spec.label, which may already be populated from non-user sources earlier in make_new_species (e.g., copied from the input object). To make the behavior match the intent and stay stable if initialization changes, consider basing rename on the label argument (or a dedicated user_label_provided flag captured before mutating spec.label). Also, rename=not bool(spec.label) can be simplified to rename=not spec.label once the correct source-of-truth is chosen.

Copilot · 2026-04-15T13:48:10Z


        if generate_thermo:
-            self.generate_thermo(spec)
+            # Rename from thermo library label only if no user-provided label exists yet.


The PR description says rmgpy/display.py was updated for improved Jupyter/IPython detection, but that file isn’t included in the provided diff set. Either include the rmgpy/display.py change in this PR or update the PR description to match the actual changes.

Copilot · 2026-04-15T13:48:10Z

+        cython.declare(reactant_elements=dict, product_elements=dict, molecule=Molecule, atom=Atom, element=Element,
                       reactants_net_charge=cython.int, products_net_charge=cython.int)


After switching the declared types to Molecule/Atom, ensure those names are in scope in this module under both Python execution and Cython compilation. If they aren’t already imported at module scope, add the appropriate imports (or local imports in this function) to avoid NameError/compile-time failures.

github-actions · 2026-04-15T16:34:04Z

Regression Testing Results

⚠️ One or more regression tests failed.
Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 810.24 MB
Current: Memory used: 809.47 MB

aromatics Passed Core Comparison ✅

Original model has 15 species.
Test model has 15 species. ✅
Original model has 11 reactions.
Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 106 species. ✅
Original model has 358 reactions.
Test model has 358 reactions. ✅

Non-identical thermo! ❌
original: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,4-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,3-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: C1=CC2C=CC=1C=C2
tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical thermo! ❌
original: C1=CC2C=CC1=CC2
tested: C1=CC2C=CC1=CC2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
59.92	78.55	23.05	31.13	38.81	45.58	55.59	62.02	74.38
56.66	79.96	24.39	32.69	40.44	47.15	56.86	63.03	75.30

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene)

Non-identical thermo! ❌
original: [CH]=CC1C=C2C=CC1C=C2
tested: [CH]=CC1C=C2C=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
137.54	92.75	32.16	41.63	50.16	57.53	68.65	76.10	89.49
134.28	94.17	33.50	43.19	51.79	59.11	69.91	77.10	90.41

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P)

Non-identical thermo! ❌
original: C=CC1C=C2C=CC1C=C2
tested: C=CC1C=C2C=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
78.44	91.37	32.35	42.36	51.50	59.45	71.51	79.57	94.01
75.19	92.78	33.68	43.92	53.13	61.03	72.77	80.56	94.93

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation
tested:
rxn: H(4) + [c]1ccccc1(3) <=> H2(11) + C1#CC=CC=C1(10) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation
tested:
rxn: H(4) + [CH]1C2=CC=CC12(8) <=> H2(11) + C1=CC2=CC2C=1(26) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.18	-6.25	-3.89	-2.30	-0.31	0.90	2.53	3.36
k(T):	-9.28	-5.58	-3.35	-1.85	0.03	1.17	2.71	3.50

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(21.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(20.016,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation
tested:
rxn: H(4) + CH2CHCHCH(15) <=> H2(11) + CH2CHCCH(38) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.18	5.25	5.31	5.35	5.42	5.48	5.58	5.65
k(T):	10.91	9.55	8.75	8.22	7.57	7.20	6.73	6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation
tested:
rxn: H(4) + [CH]=Cc1ccccc1(12) <=> H2(11) + C#Cc1ccccc1(51) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.18	5.25	5.31	5.35	5.42	5.48	5.58	5.65
k(T):	10.91	9.55	8.75	8.22	7.57	7.20	6.73	6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.08	1.35	2.27	2.92	3.80	4.39	5.31	5.86
k(T):	0.84	2.04	2.82	3.38	4.15	4.67	5.49	6.00

kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(6.009,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(4.743,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation.
Multiplied by reaction path degeneracy 6.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: H(4) + C1=CC2C=C[C]1C=C2(49) <=> H2(11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: C2H3(7) + C1=CC2C=C[C]1C=C2(49) <=> C2H4(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-23.85	-16.37	-11.81	-8.71	-4.74	-2.29	1.16	3.02
k(T):	-21.38	-14.52	-10.33	-7.48	-3.82	-1.55	1.66	3.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(38.554,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 160.8 to 161.3 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(35.17,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 160.8 to 161.3 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
tested:
rxn: CH2CHCHCH(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-58.83	-42.48	-32.69	-26.16	-18.02	-13.15	-6.68	-3.47
k(T):	-56.32	-40.60	-31.18	-24.91	-17.08	-12.40	-6.18	-3.09

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(90.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(86.692,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 358.9 to 362.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 358.9 to 362.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.56	-6.40	-3.83	-2.06	0.24	1.70	3.82	5.01
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(20.31,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 79.4 to 85.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 79.4 to 85.0 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.01	3.89	4.50	4.96	5.63	6.11	6.92	7.46
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(2.336,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0""")
kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation. Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-66.15	-47.97	-37.08	-29.82	-20.77	-15.35	-8.15	-4.56
k(T):	-63.63	-46.08	-35.57	-28.56	-19.82	-14.59	-7.64	-4.19

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(100.182,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(96.732,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.

Details

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:56
Reference: Memory used: 892.54 MB
Current: Memory used: 891.93 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Passed Edge Comparison ✅

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1588 reactions. ✅

Details

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 896.08 MB
Current: Memory used: 896.92 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 360 reactions.
Test model has 360 reactions. ✅

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + formyloxy(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + formyloxy(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: formyloxy(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: formyloxy(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + formyloxy(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + formyloxy(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + formyloxy(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + formyloxy(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + formyloxy(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + formyloxy(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: formyloxy(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: formyloxy(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + formyloxy(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + formyloxy(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + formyloxy(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + formyloxy(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation
tested:
rxn: CN(67) + formyloxy(116) <=> CO2(12) + HCN(57) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Details

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:45
Reference: Memory used: 772.96 MB
Current: Memory used: 772.69 MB

oxidation Failed Core Comparison ❌

Original model has 59 species.
Test model has 59 species. ✅
Original model has 694 reactions.
Test model has 694 reactions. ✅

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + ipropyl(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + npropyl(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + QOOH_1(150) <=> CH2CO(25) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: formyloxy(56) + ipropyl(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: formyloxy(56) + npropyl(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + formyloxy(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: formyloxy(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: formyloxy(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: formyloxy(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + formyloxy(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: formyloxy(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: formyloxy(56) + QOOH_1(150) <=> CO2(13) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CH3CH2O(76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CH3CH2O(76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CH3CH2O(76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

oxidation Failed Edge Comparison ❌

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1524 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: H(3) + O=CO(205) <=> H2(6) + [O]C=O(56) origin: H_Abstraction
rxn: [O]C=O(56) + C2H6(36) <=> O=CO(205) + C2H5(29) origin: H_Abstraction

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + ipropyl(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + npropyl(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + QOOH_1(150) <=> CH2CO(25) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: formyloxy(56) + ipropyl(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: formyloxy(56) + npropyl(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + formyloxy(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: formyloxy(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: formyloxy(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: formyloxy(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + formyloxy(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: formyloxy(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: formyloxy(56) + QOOH_1(150) <=> CO2(13) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CH3CH2O(76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CH3CH2O(76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CH3CH2O(76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: formyloxy(56) + C[C](C)OO(66) <=> CO2(13) + ipropylooh(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: formyloxy(56) + QOOH_3(58) <=> CO2(13) + ipropylooh(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation
tested:
rxn: formyloxy(56) + [CH2]OO(71) <=> CO2(13) + CH3OOH(63) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + ipropylooh(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + QOOH_3(58) <=> CH2CO(25) + ipropylooh(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + CH2CHO(34) <=> CH3OOH(63) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: formyloxy(56) + allyl(112) <=> CO2(13) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: formyloxy(56) + propen2yl(113) <=> CO2(13) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: formyloxy(56) + propen1yl(114) <=> CO2(13) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + allyl(112) <=> CH2CO(25) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + propen2yl(113) <=> CH2CO(25) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + propen1yl(114) <=> CH2CO(25) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: formyloxy(56) + QOOH_2(120) <=> CO2(13) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: formyloxy(56) + CC[CH]OO(159) <=> CO2(13) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + QOOH_2(120) <=> CH2CO(25) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation
tested:
rxn: H(3) + HOOCH2O(52) <=> H2(6) + OCHOOH(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation
tested:
rxn: formyloxy(56) + O=[C]OO(191) <=> CO2(13) + OCHOOH(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation
tested:
rxn: HCO(14) + HOOCH2O(52) <=> CH2O(18) + OCHOOH(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation
tested:
rxn: CH2(17) + HOOCH2O(52) <=> OCHOOH(177) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + C2H(20) <=> OCHOOH(177) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + HCCO(32) <=> OCHOOH(177) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + CH2CHO(34) <=> OCHOOH(177) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + C2H3(26) <=> OCHOOH(177) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation
tested:
rxn: CH3(19) + HOOCH2O(52) <=> OCHOOH(177) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation
tested:
rxn: CH2OH(30) + HOOCH2O(52) <=> OCHOOH(177) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + CH2CHO(34) <=> OCHOOH(177) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + CH3CO(33) <=> OCHOOH(177) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + C2H5(29) <=> OCHOOH(177) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + ipropyl(37) <=> OCHOOH(177) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + npropyl(38) <=> OCHOOH(177) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + C[C](C)OO(66) <=> OCHOOH(177) + ipropylooh(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + QOOH_3(58) <=> OCHOOH(177) + ipropylooh(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + HOOCH2O(52) <=> OCHOOH(177) + CH3OOH(63) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + allyl(112) <=> OCHOOH(177) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.90	5.96	6.00	6.04	6.10	6.14	6.23	6.29
k(T):	8.73	8.08	7.70	7.46	7.16	6.99	6.79	6.71

kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 4.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + propen2yl(113) <=> OCHOOH(177) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + propen1yl(114) <=> OCHOOH(177) + C3H6(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + QOOH_2(120) <=> OCHOOH(177) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + CC[CH]OO(159) <=> OCHOOH(177) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + QOOH_1(150) <=> OCHOOH(177) + npropylooh(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + HOOCH2O(52) <=> OCHOOH(177) + OCHOOH(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation
tested:
rxn: formyloxy(56) + [CH2]OOC(130) <=> CO2(13) + CH3OOCH3(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + CH3OOCH3(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + [CH2]OOC(130) <=> OCHOOH(177) + CH3OOCH3(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: formyloxy(56) + C[CH]OO(65) <=> CO2(13) + CH3CH2OOH(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: formyloxy(56) + CH2CH2OOH(53) <=> CO2(13) + CH3CH2OOH(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CH3CH2OOH(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CH2OOH(53) <=> CH2CO(25) + CH3CH2OOH(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + C[CH]OO(65) <=> OCHOOH(177) + CH3CH2OOH(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: HOOCH2O(52) + CH2CH2OOH(53) <=> OCHOOH(177) + CH3CH2OOH(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Details

Observables Test Case: Oxidation Comparison

The following observables did not match:

❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 100 s
T0: 725 K
P0: 10 bar
Initial Mole Fractions: {'CCC': 0.05405405405405405, '[O][O]': 0.1891891891891892, 'N#N': 0.7567567567567568}

oxidation Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 892.20 MB
Current: Memory used: 892.97 MB

sulfur Passed Core Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 74 reactions.
Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Non-identical kinetics! ❌
original:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation
tested:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation
tested:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation
tested:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation
tested:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Details

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 949.07 MB
Current: Memory used: 952.64 MB

superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 21 reactions.
Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species.
Test model has 18 species. ✅
Original model has 28 reactions.
Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:02:20
Reference: Memory used: 2337.26 MB
Current: Memory used: 2307.34 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species.
Test model has 13 species. ✅
Original model has 19 reactions.
Test model has 19 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:30:23
Current: Execution time (DD:HH:MM:SS): 00:00:10:24
Reference: Memory used: 2633.13 MB
Current: Memory used: 2648.76 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 181 reactions.
Test model has 138 reactions. ❌
The original model has 4 species that the tested model does not have. ❌
spc: CH3
spc: CCCC(C)O(47)
spc: CCCC=O(88)
spc: [CH2]CCC(C)O(93)
The tested model has 4 species that the original model does not have. ❌
spc: CCH2
spc: [CH2]CCCCOO(66)
spc: CC1CC(C)O1(87)
spc: C=CCC(C)OO(89)
The original model has 53 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
The tested model has 10 reactions that the original model does not have. ❌
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: C[CH]CC(C)OO(34) <=> [OH](24) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> H2O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 99 species. ❌
Original model has 545 reactions.
Test model has 375 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 170 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [H](8) + [OH](24) <=> O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CCC[C](C)OO(58) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: [OH](24) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 737.47 MB
Current: Memory used: 737.35 MB

fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species.
Test model has 33 species. ✅
Original model has 47 reactions.
Test model has 47 reactions. ✅

Details

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:02:48
Reference: Memory used: 2473.45 MB
Current: Memory used: 2538.39 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species.
Test model has 10 species. ✅
Original model has 2 reactions.
Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species.
Test model has 27 species. ✅
Original model has 24 reactions.
Test model has 24 reactions. ✅

Details

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 899.19 MB
Current: Memory used: 891.83 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

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rwest and others added 2 commits April 15, 2026 09:33

Minor: Fix a Cython declaration in a Reaction method.

ffb90b2

Although Atom is a subclass of Vertex, it adds an element attribute. This leads to more efficient Cython code (and quietens a warning in vscode).

rwest force-pushed the misc2 branch from 2773a63 to b1d63ef Compare April 15, 2026 13:33

rwest requested a review from Copilot April 15, 2026 13:40

Copilot AI reviewed Apr 15, 2026

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Copilot started reviewing on behalf of rwest April 15, 2026 14:30 View session

		# Rename from thermo library label only if no user-provided label exists yet.
		self.generate_thermo(spec, rename=not bool(spec.label))

		cython.declare(reactant_elements=dict, product_elements=dict, molecule=Molecule, atom=Atom, element=Element,
		reactants_net_charge=cython.int, products_net_charge=cython.int)

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github-actions bot commented Apr 10, 2026

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

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github-actions bot commented Apr 15, 2026

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

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rwest commented Apr 10, 2026 •

edited

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